3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid

C13H24N2O5S — CID 43356518

IUPAC3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCCN1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H24N2O5S/c1-4-9(2)11(13(17)18)14-12(16)10-7-5-6-8-15(10)21(3,19)20/h9-11H,4-8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyTWZLFTZUFUCHEY-UHFFFAOYSA-N
MW320.41 g/mol
LogP0.42
Rot. Bonds6

About 3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid

3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid (PubChem CID 43356518) has the molecular formula C13H24N2O5S and a molecular weight of 320.41 g/mol. Its IUPAC name is 3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid.

Molecular Properties

Compound Name3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid
PubChem CID43356518
Molecular FormulaC13H24N2O5S
Molecular Weight320.41 g/mol
Exact Mass320.14
IUPAC Name3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid
SMILESCCC(C)C(NC(=O)C1CCCCN1S(C)(=O)=O)C(=O)O
InChIInChI=1S/C13H24N2O5S/c1-4-9(2)11(13(17)18)14-12(16)10-7-5-6-8-15(10)21(3,19)20/h9-11H,4-8H2,1-3H3,(H,14,16)(H,17,18)
InChIKeyTWZLFTZUFUCHEY-UHFFFAOYSA-N
XLogP0.42
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.41
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid?
The IUPAC name of 3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid (CID 43356518) is 3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid.
What is the SMILES notation for 3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid?
The canonical SMILES for 3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid is CCC(C)C(NC(=O)C1CCCCN1S(C)(=O)=O)C(=O)O.
What is the InChIKey of 3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid?
The InChIKey is TWZLFTZUFUCHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O5S/c1-4-9(2)11(13(17)18)14-12(16)10-7-5-6-8-15(10)21(3,19)20/h9-11H,4-8H2,1-3H3,(H,14,16)(H,17,18).
What are the key properties of 3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid?
3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid has a molecular weight of 320.41 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(1-methylsulfonylpiperidine-2-carbonyl)amino]pentanoic acid is sourced from PubChem (CID 43356518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).